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Molecule
1H-Pyrazolo[4,3-C]Pyridine-3-Carboxamide, N-Butyl-4,5,6,7-Tetrahydro-N-Methyl-, Hydrochloride (1:1)
CAS: 1220017-77-5 · C12H21ClN4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1220017-77-5
- Molecular Formula
- C12H21ClN4O
- Molecular Mass
- 272.78 g/mol
Identifiers
CAS Registry Number
1220017-77-5
SMILES
CCCCN(C)C(=O)c1n[nH]c2c1CNCC2.Cl
InChI Key
MIRDYOABNFVREJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N4O.ClH/c1-3-4-7-16(2)12(17)11-9-8-13-6-5-10(9)14-15-11;/h13H,3-8H2,1-2H3,(H,14,15);1H
Names and Synonyms
- 1H-Pyrazolo[4,3-C]Pyridine-3-Carboxamide, N-Butyl-4,5,6,7-Tetrahydro-N-Methyl-, Hydrochloride (1:1) Systematic Name
- 1H-Pyrazolo[4,3-c]pyridine-3-carboxamide, N-butyl-4,5,6,7-tetrahydro-N-methyl-, hydrochloride (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.78 g/mol | CAS Common Chemistry |
| 272.7799999999999 g/mol | RDKit | |
| 273.785 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=NNC2=C1CNCC2)N(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N4O.ClH/c1-3-4-7-16(2)12(17)11-9-8-13-6-5-10(9)14-15-11;/h13H,3-8H2,1-2H3,(H,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MIRDYOABNFVREJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazolo[4,3-c]pyridine-3-carboxamide, N-butyl-4,5,6,7-tetrahydro-N-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.02 Ų | RDKit |
| 56.47 Ų | chempirical lib | |
| LogP | 1.3492999999999997 | RDKit |
| 1.3493 | RDKit | |
| Molar Refractivity | 73.11490000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 272.140388972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 272.78 g/mol. Edit any field — others recompute live.
